Detailed information for compound 1792569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.406 | Formula: C22H20N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(nc2c1ccc1c2ccn1CC)c1ccccc1
  • InChi: 1S/C22H20N2O2/c1-3-24-13-12-17-20(24)11-10-16-18(22(25)26-4-2)14-19(23-21(16)17)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3
  • InChiKey: CBWKPQBFIMFFDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0042
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0443 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0112 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0435 0.9826 0.9824
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0443 1 1
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0042
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0112 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.5595 0.5595
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0042 0.0499
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0112 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0189 0.4081 0.4014
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0112 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0042 0.0042
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0261 0.5769 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0112 0.1345
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0435 0.9826 0.9824
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0016 0.0042 0.0042
Schistosoma mansoni hypothetical protein 0.0034 0.0466 0.0466
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0042 0.0042
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0112 0.0112
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0112 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0435 0.9826 0.9826
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0112 0.0112
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0112 0.0194
Loa Loa (eye worm) hypothetical protein 0.0443 1 1
Mycobacterium ulcerans hypothetical protein 0.0261 0.5769 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0189 0.4081 0.4014
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0831 0.0831
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0261 0.5769 1
Schistosoma mansoni ap endonuclease 0.0019 0.0112 0.0112
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0466 0.5603
Schistosoma mansoni 6-phosphofructokinase 0.0443 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0042 0.0042
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0042 0.0042
Giardia lamblia Hypothetical protein 0.0261 0.5769 1
Onchocerca volvulus 0.0443 1 1
Schistosoma mansoni hypothetical protein 0.0016 0.0042 0.0042
Giardia lamblia Hypothetical protein 0.0261 0.5769 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0042 0.0499
Toxoplasma gondii exonuclease III APE 0.0019 0.0112 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0042 0.0042
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0443 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0112 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0435 0.9826 0.9824
Echinococcus multilocularis GPCR, family 2 0.0016 0.0042 0.0042
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0443 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0831 0.0831
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0042 0.0042
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0112 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0189 0.4081 0.4014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0435 0.9826 0.9824
Loa Loa (eye worm) hypothetical protein 0.0034 0.0466 0.0466
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0112 0.0112
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0443 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0189 0.4081 0.4014

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 18.5 uM Growth inhibition of estrogen-sensitive human MCF7 cells after 72 hrs by MTT assay ChEMBL. 24025069
IC50 (binding) Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor ChEMBL. 24025069
IC50 (binding) Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate ChEMBL. 24025069
IC50 (binding) > 10000 nM Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis ChEMBL. 24025069
Inhibition (binding) Inhibition of CYP19 in human H295R cells using [1beta-3H(N)]-androst-4-ene-3,17-dione at 10 uM after 24 hrs by tritiated water release assay ChEMBL. 24025069

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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